# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/193e73a5-a86f-41a0-9f65-b1865ec9384a/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Li2Ca3Be3Si3(O6F)2 / I2_13 (199) / materials id 560036](https://mdr.nims.go.jp/datasets/634ffff6-5b61-41bd-86ed-48e920474153) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -6.418793550000000, 6.418793550000000, 6.418793550000000 ] # a - [ 6.418793550000000, -6.418793550000000, 6.418793550000000 ] # b - [ 6.418793550000000, 6.418793550000000, -6.418793550000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.040247060000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.040247060000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.459752940000000, 0.459752940000000, 0.459752940000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.956309240000000, 0.956309240000000, 0.956309240000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.543690760000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.543690760000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.040247060000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.543690760000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ca # 9 coordinates: [ 0.085800470000000, 0.250000000000000, 0.335800470000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.250000000000000, 0.906682170000000, 0.656682170000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.843317830000000, 0.750000000000000, 0.593317830000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.656682170000000, 0.250000000000000, 0.906682170000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.250000000000000, 0.335800470000000, 0.085800470000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.414199530000000, 0.750000000000000, 0.164199530000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.593317830000000, 0.843317830000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.906682170000000, 0.656682170000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.335800470000000, 0.085800470000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.164199530000000, 0.414199530000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.750000000000000, 0.593317830000000, 0.843317830000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.164199530000000, 0.414199530000000 ] mass: 40.078000 - symbol: Be # 21 coordinates: [ 0.459555810000000, 0.235768960000000, 0.035011970000000 ] mass: 9.012182 - symbol: Be # 22 coordinates: [ 0.424543840000000, 0.464988030000000, 0.700756990000000 ] mass: 9.012182 - symbol: Be # 23 coordinates: [ 0.235768960000000, 0.035011970000000, 0.459555810000000 ] mass: 9.012182 - symbol: Be # 24 coordinates: [ 0.464988030000000, 0.700756990000000, 0.424543840000000 ] mass: 9.012182 - symbol: Be # 25 coordinates: [ 0.776213150000000, 0.040444190000000, 0.075456160000000 ] mass: 9.012182 - symbol: Be # 26 coordinates: [ 0.075456160000000, 0.776213150000000, 0.040444190000000 ] mass: 9.012182 - symbol: Be # 27 coordinates: [ 0.264231040000000, 0.723786850000000, 0.799243010000000 ] mass: 9.012182 - symbol: Be # 28 coordinates: [ 0.700756990000000, 0.424543840000000, 0.464988030000000 ] mass: 9.012182 - symbol: Be # 29 coordinates: [ 0.035011970000000, 0.459555810000000, 0.235768960000000 ] mass: 9.012182 - symbol: Be # 30 coordinates: [ 0.799243010000000, 0.264231040000000, 0.723786850000000 ] mass: 9.012182 - symbol: Be # 31 coordinates: [ 0.040444190000000, 0.075456160000000, 0.776213150000000 ] mass: 9.012182 - symbol: Be # 32 coordinates: [ 0.723786850000000, 0.799243010000000, 0.264231040000000 ] mass: 9.012182 - symbol: Si # 33 coordinates: [ 0.278771570000000, 0.575415000000000, 0.544402690000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.544402690000000, 0.278771570000000, 0.575415000000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.734368880000000, 0.955597310000000, 0.531012310000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.203356570000000, 0.968987690000000, 0.924585000000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.531012310000000, 0.734368880000000, 0.955597310000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.968987690000000, 0.924585000000000, 0.203356570000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.924585000000000, 0.203356570000000, 0.968987690000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.296643430000000, 0.221228430000000, 0.765631120000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.575415000000000, 0.544402690000000, 0.278771570000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.221228430000000, 0.765631120000000, 0.296643430000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.955597310000000, 0.531012310000000, 0.734368880000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.765631120000000, 0.296643430000000, 0.221228430000000 ] mass: 28.085500 - symbol: O # 45 coordinates: [ 0.410031480000000, 0.182086870000000, 0.859957730000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.550073750000000, 0.640042270000000, 0.822129140000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.051592310000000, 0.324388560000000, 0.142040930000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.859957730000000, 0.410031480000000, 0.182086870000000 ] mass: 15.999400 - 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symbol: O # 79 coordinates: [ 0.182086870000000, 0.859957730000000, 0.410031480000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.590615420000000, 0.707661750000000, 0.094555430000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.611507640000000, 0.904590950000000, 0.992903870000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.386893680000000, 0.792338250000000, 0.382953670000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.448407690000000, 0.590448620000000, 0.272796250000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.357959070000000, 0.682347630000000, 0.909551380000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.088312920000000, 0.595409050000000, 0.206916690000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.682347630000000, 0.909551380000000, 0.357959070000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.003940010000000, 0.117046330000000, 0.909384580000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.089968520000000, 0.949926250000000, 0.772055390000000 ] mass: 15.999400 - symbol: O # 89 coordinates: [ 0.317913130000000, 0.727944610000000, 0.677870860000000 ] mass: 15.999400 - symbol: O # 90 coordinates: [ 0.909551380000000, 0.357959070000000, 0.682347630000000 ] mass: 15.999400 - symbol: O # 91 coordinates: [ 0.405444570000000, 0.113106320000000, 0.496059990000000 ] mass: 15.999400 - symbol: O # 92 coordinates: [ 0.904590950000000, 0.992903870000000, 0.611507640000000 ] mass: 15.999400 - symbol: F # 93 coordinates: [ 0.000000000000000, 0.210018220000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 94 coordinates: [ 0.789888720000000, 0.789888720000000, 0.789888720000000 ] mass: 18.998403 - symbol: F # 95 coordinates: [ 0.710111280000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 96 coordinates: [ 0.000000000000000, 0.710111280000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 97 coordinates: [ 0.289981780000000, 0.289981780000000, 0.289981780000000 ] mass: 18.998403 - symbol: F # 98 coordinates: [ 0.210018220000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.210018220000000 ] mass: 18.998403 - symbol: F # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.710111280000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.077896258246224, 0.077896258246224 ] # a* - [ 0.077896258246224, 0.000000000000000, 0.077896258246224 ] # b* - [ 0.077896258246224, 0.077896258246224, 0.000000000000000 ] # c*unit_cell: lattice: - [ 12.837587100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.837587100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.837587100000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.770123530000000, 0.729876470000000, 0.270123530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.229876470000000, 0.770123530000000, 0.270123530000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.229876470000000, 0.229876470000000, 0.229876470000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.478154620000000, 0.478154620000000, 0.478154620000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.478154620000000, 0.521845380000000, 0.021845380000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.021845380000000, 0.521845380000000, 0.978154620000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.270123530000000, 0.770123530000000, 0.729876470000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.021845380000000, 0.478154620000000, 0.521845380000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.270123530000000, 0.229876470000000, 0.770123530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.729876470000000, 0.270123530000000, 0.770123530000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.729876470000000, 0.729876470000000, 0.729876470000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.978154620000000, 0.978154620000000, 0.978154620000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.978154620000000, 0.021845380000000, 0.521845380000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.521845380000000, 0.021845380000000, 0.478154620000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.770123530000000, 0.270123530000000, 0.229876470000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.521845380000000, 0.978154620000000, 0.021845380000000 ] mass: 6.941000 reduced_to: 8 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.085800470000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.156682170000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.343317830000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.250000000000000, 0.656682170000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 20 - symbol: Ca # 21 coordinates: [ 0.085800470000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.250000000000000, 0.914199530000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.343317830000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.156682170000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.085800470000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.000000000000000, 0.750000000000000, 0.414199530000000 ] mass: 40.078000 reduced_to: 26 - symbol: Ca # 27 coordinates: [ 0.343317830000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.414199530000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.750000000000000, 0.585800470000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 30 coordinates: [ 0.656682170000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 31 coordinates: [ 0.750000000000000, 0.843317830000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 32 coordinates: [ 0.750000000000000, 0.156682170000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 20 - symbol: Ca # 33 coordinates: [ 0.585800470000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 34 coordinates: [ 0.750000000000000, 0.414199530000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.843317830000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 36 coordinates: [ 0.000000000000000, 0.250000000000000, 0.656682170000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 37 coordinates: [ 0.500000000000000, 0.750000000000000, 0.585800470000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.914199530000000 ] mass: 40.078000 reduced_to: 26 - symbol: Ca # 39 coordinates: [ 0.843317830000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 40 coordinates: [ 0.914199530000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Be # 41 coordinates: [ 0.905612560000000, 0.129399410000000, 0.330156400000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 42 coordinates: [ 0.870600590000000, 0.830156400000000, 0.594387440000000 ] mass: 9.012182 reduced_to: 42 - symbol: Be # 43 coordinates: [ 0.129399410000000, 0.330156400000000, 0.905612560000000 ] mass: 9.012182 reduced_to: 43 - symbol: Be # 44 coordinates: [ 0.330156400000000, 0.094387440000000, 0.370600590000000 ] mass: 9.012182 reduced_to: 44 - symbol: Be # 45 coordinates: [ 0.169843600000000, 0.905612560000000, 0.870600590000000 ] mass: 9.012182 reduced_to: 45 - symbol: Be # 46 coordinates: [ 0.370600590000000, 0.669843600000000, 0.405612560000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 47 coordinates: [ 0.129399410000000, 0.669843600000000, 0.594387440000000 ] mass: 9.012182 reduced_to: 47 - symbol: Be # 48 coordinates: [ 0.594387440000000, 0.870600590000000, 0.830156400000000 ] mass: 9.012182 reduced_to: 48 - symbol: Be # 49 coordinates: [ 0.330156400000000, 0.905612560000000, 0.129399410000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 50 coordinates: [ 0.094387440000000, 0.629399410000000, 0.169843600000000 ] mass: 9.012182 reduced_to: 50 - symbol: Be # 51 coordinates: [ 0.905612560000000, 0.870600590000000, 0.169843600000000 ] mass: 9.012182 reduced_to: 51 - symbol: Be # 52 coordinates: [ 0.669843600000000, 0.594387440000000, 0.129399410000000 ] mass: 9.012182 reduced_to: 52 - symbol: Be # 53 coordinates: [ 0.405612560000000, 0.629399410000000, 0.830156400000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 54 coordinates: [ 0.370600590000000, 0.330156400000000, 0.094387440000000 ] mass: 9.012182 reduced_to: 42 - symbol: Be # 55 coordinates: [ 0.629399410000000, 0.830156400000000, 0.405612560000000 ] mass: 9.012182 reduced_to: 43 - symbol: Be # 56 coordinates: [ 0.830156400000000, 0.594387440000000, 0.870600590000000 ] mass: 9.012182 reduced_to: 44 - symbol: Be # 57 coordinates: [ 0.669843600000000, 0.405612560000000, 0.370600590000000 ] mass: 9.012182 reduced_to: 45 - symbol: Be # 58 coordinates: [ 0.870600590000000, 0.169843600000000, 0.905612560000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 59 coordinates: [ 0.629399410000000, 0.169843600000000, 0.094387440000000 ] mass: 9.012182 reduced_to: 47 - symbol: Be # 60 coordinates: [ 0.094387440000000, 0.370600590000000, 0.330156400000000 ] mass: 9.012182 reduced_to: 48 - symbol: Be # 61 coordinates: [ 0.830156400000000, 0.405612560000000, 0.629399410000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 62 coordinates: [ 0.594387440000000, 0.129399410000000, 0.669843600000000 ] mass: 9.012182 reduced_to: 50 - symbol: Be # 63 coordinates: [ 0.405612560000000, 0.370600590000000, 0.669843600000000 ] mass: 9.012182 reduced_to: 51 - symbol: Be # 64 coordinates: [ 0.169843600000000, 0.094387440000000, 0.629399410000000 ] mass: 9.012182 reduced_to: 52 - symbol: Si # 65 coordinates: [ 0.920523060000000, 0.623879630000000, 0.654891940000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.154891940000000, 0.420523060000000, 0.123879630000000 ] mass: 28.085500 reduced_to: 66 - 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